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[ CAS No. 67237-76-7 ] {[proInfo.proName]}

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Chemical Structure| 67237-76-7
Chemical Structure| 67237-76-7
Structure of 67237-76-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67237-76-7 ]

CAS No. :67237-76-7 MDL No. :MFCD08437615
Formula : C11H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GEZPMJQZYHFPFE-UHFFFAOYSA-N
M.W : 189.21 Pubchem ID :11959093
Synonyms :

Calculated chemistry of [ 67237-76-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.83
TPSA : 50.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.66
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 1.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.19 mg/ml ; 0.00631 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.64 mg/ml ; 0.00338 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.0805 mg/ml ; 0.000426 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 67237-76-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 67237-76-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 67237-76-7 ]
  • Downstream synthetic route of [ 67237-76-7 ]

[ 67237-76-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2042-37-7 ]
  • [ 141-97-9 ]
  • [ 67237-76-7 ]
Reference: [1] Tetrahedron, 1982, vol. 38, # 23, p. 3479 - 3483
  • 2
  • [ 2042-37-7 ]
  • [ 105-50-0 ]
  • [ 67237-76-7 ]
Reference: [1] Tetrahedron, 1982, vol. 38, # 23, p. 3479 - 3483
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